Binding and Unbinding Pathways of Peptide Substrates on the SARS-CoV-2 3CL Protease
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DOI: 10.1021/acs.jcim.2c00946
Abstract: Based on many crystal structures of ligand complexes, much study has been devoted to understanding the molecular recognition of SARS-CoV-2 3C-like protease (3CLpro), a potent drug target for COVID-19. In this research, to extend this… read more here.
Keywords: binding unbinding; protease; pathways peptide; peptide substrates ... See more keywords
Unraveling the unbinding pathways of SARS-CoV-2 Papain-like proteinase known inhibitors by Supervised Molecular Dynamics simulation
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DOI: 10.1371/journal.pone.0251910
Abstract: The COVID-19 disease has infected and killed countless people all over the world since its emergence at the end of 2019. No specific therapy for COVID-19 is not currently available, and urgent treatment solutions are… read more here.
Keywords: molecular dynamics; supervised molecular; papain like; simulation ... See more keywords
Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations
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DOI: 10.1371/journal.pone.0263251
Abstract: The main protease (3CLpro) is one of the essential components of the SARS-CoVs viral life cycle, which makes it an interesting target for overpowering these viruses. Although many covalent and noncovalent inhibitors have been designed… read more here.
Keywords: cov 3clpro; cov sars; using unbiased; unbiased molecular ... See more keywords